Information card for entry 2230041

Structure parameters

• Common name: Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5- tetrahydro-3<i>H</i>- aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine- 1-carboxylate
• Chemical name: Ethyl 3,3-dichloro-7-(4-chlorophenyl)-6-methyl-4-phenyl-2,7,8,10- tetraazatetracyclo[9.4.0.0^2,4^.0^6,10^]pentadeca-1(11),8,12,14-tetraene- 9-carboxylate
• Formula: C27 H23 Cl3 N4 O2
• Calculated formula: C27 H23 Cl3 N4 O2
• SMILES: Clc1ccc(N2N=C(N3[C@@]2(C)C[C@@]2(N(c4c3cccc4)C2(Cl)Cl)c2ccccc2)C(=O)OCC)cc1.Clc1ccc(N2N=C(N3[C@]2(C)C[C@]2(N(c4c3cccc4)C2(Cl)Cl)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Ethyl 5,5-dichloro-3-(4-chlorophenyl)-3a-methyl-4a-phenyl-3a,4,4a,5-tetrahydro-3<i>H</i>-aziridino[2,1-<i>d</i>][1,2,4]triazolo[4,3-<i>a</i>][1,5]benzodiazepine-1-carboxylate
• Authors of publication: Boudina, Aicha; Baouid, Abdesselam; Driss, Mohamed; Soumhi, El Hassane
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1211
• a: 9.679 ± 0.003 Å
• b: 11.256 ± 0.003 Å
• c: 12.661 ± 0.002 Å
• α: 79.09 ± 0.02°
• β: 76.46 ± 0.02°
• γ: 73.04 ± 0.02°
• Cell volume: 1271.8 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes